(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one

C31H36N4O4 — CID 133068529

IUPAC(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C31H36N4O4/c36-28(21-35-29(37)26-12-3-1-10-24(26)20-32-35)33-18-15-31(16-19-33)14-6-5-9-23-8-2-4-13-27(23)39-22-25-11-7-17-34(25)30(31)38/h1-4,8,10,12-13,20,25H,5-7,9,11,14-19,21-22H2/t25-/m0/s1
InChIKeyQUNZFWXJSGGFTF-VWLOTQADSA-N
MW528.65 g/mol
LogP3.80
Rot. Bonds2

About (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one

(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one (PubChem CID 133068529) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one.

Molecular Properties

Compound Name(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
PubChem CID133068529
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C31H36N4O4/c36-28(21-35-29(37)26-12-3-1-10-24(26)20-32-35)33-18-15-31(16-19-33)14-6-5-9-23-8-2-4-13-27(23)39-22-25-11-7-17-34(25)30(31)38/h1-4,8,10,12-13,20,25H,5-7,9,11,14-19,21-22H2/t25-/m0/s1
InChIKeyQUNZFWXJSGGFTF-VWLOTQADSA-N
XLogP3.80
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
The IUPAC name of (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one (CID 133068529) is (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one.
What is the SMILES notation for (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
The canonical SMILES for (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one is O=C(Cn1ncc2ccccc2c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1.
What is the InChIKey of (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
The InChIKey is QUNZFWXJSGGFTF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36N4O4/c36-28(21-35-29(37)26-12-3-1-10-24(26)20-32-35)33-18-15-31(16-19-33)14-6-5-9-23-8-2-4-13-27(23)39-22-25-11-7-17-34(25)30(31)38/h1-4,8,10,12-13,20,25H,5-7,9,11,14-19,21-22H2/t25-/m0/s1.
What are the key properties of (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one has a molecular weight of 528.65 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one is sourced from PubChem (CID 133068529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).